(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol

C34H44O7 — CID 10554959

IUPAC(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol
SMILESC=C[C@H]1O[C@@H]1C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(C[C@H](OCc4ccccc4)CO3)O[C@H]2[C@@H](OCc2ccccc2)[C@H](C)[C@H]1O
InChIInChI=1S/C34H44O7/c1-5-27-28(39-27)16-29-30(35)22(3)31(37-19-25-14-10-7-11-15-25)33-32(40-29)21(2)23(4)34(41-33)17-26(20-38-34)36-18-24-12-8-6-9-13-24/h5-15,21-23,26-33,35H,1,16-20H2,2-4H3/t21-,22+,23-,26-,27+,28+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeySSBGXMZFVRKADU-HWARFXEZSA-N
MW564.72 g/mol
LogP5.05
Rot. Bonds9

About (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol

(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol (PubChem CID 10554959) has the molecular formula C34H44O7 and a molecular weight of 564.72 g/mol. Its IUPAC name is (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol.

Molecular Properties

Compound Name(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol
PubChem CID10554959
Molecular FormulaC34H44O7
Molecular Weight564.72 g/mol
Exact Mass564.31
IUPAC Name(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol
SMILESC=C[C@H]1O[C@@H]1C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(C[C@H](OCc4ccccc4)CO3)O[C@H]2[C@@H](OCc2ccccc2)[C@H](C)[C@H]1O
InChIInChI=1S/C34H44O7/c1-5-27-28(39-27)16-29-30(35)22(3)31(37-19-25-14-10-7-11-15-25)33-32(40-29)21(2)23(4)34(41-33)17-26(20-38-34)36-18-24-12-8-6-9-13-24/h5-15,21-23,26-33,35H,1,16-20H2,2-4H3/t21-,22+,23-,26-,27+,28+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeySSBGXMZFVRKADU-HWARFXEZSA-N
XLogP5.05
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol with MolForge

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Related Compounds

methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
CID 10628442
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
CID 11353846
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(3R,4R,5R,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 100977031
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(2S,5R)-3-methyl-5-phenylmethoxy-2-[[(4R,6R,7S)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]oxan-4-ol
CID 158953309
(1R,2S,4S)-2,4-dimethyl-3,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 118000060
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
CID 146409174
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol?
The IUPAC name of (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol (CID 10554959) is (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol.
What is the SMILES notation for (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol?
The canonical SMILES for (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol is C=C[C@H]1O[C@@H]1C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(C[C@H](OCc4ccccc4)CO3)O[C@H]2[C@@H](OCc2ccccc2)[C@H](C)[C@H]1O.
What is the InChIKey of (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol?
The InChIKey is SSBGXMZFVRKADU-HWARFXEZSA-N. The full InChI is InChI=1S/C34H44O7/c1-5-27-28(39-27)16-29-30(35)22(3)31(37-19-25-14-10-7-11-15-25)33-32(40-29)21(2)23(4)34(41-33)17-26(20-38-34)36-18-24-12-8-6-9-13-24/h5-15,21-23,26-33,35H,1,16-20H2,2-4H3/t21-,22+,23-,26-,27+,28+,29-,30+,31-,32+,33-,34+/m0/s1.
What are the key properties of (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol?
(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol has a molecular weight of 564.72 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol is sourced from PubChem (CID 10554959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).