(3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole

C38H64O8 — CID 134963328

IUPAC(3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole
SMILESC=C[C@@H]1[C@H]2[C@@H](C)[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OCOC)[C@@]2(C)C=C(C)[C@H]1/C(C)=C/C[C@@H](C[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)OCOC
InChIInChI=1S/C38H64O8/c1-15-28-30(23(4)16-17-27(41-20-39-13)18-29-25(6)32(22(2)3)44-36(8,9)43-29)24(5)19-38(12)31(28)26(7)33-34(35(38)42-21-40-14)46-37(10,11)45-33/h15-16,19,22,25-35H,1,17-18,20-21H2,2-14H3/b23-16+/t25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,38-/m0/s1
InChIKeyDRTVTOIXYOWHJJ-KODOKYHPSA-N
MW648.92 g/mol
LogP7.67
Rot. Bonds13

About (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole

(3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole (PubChem CID 134963328) has the molecular formula C38H64O8 and a molecular weight of 648.92 g/mol. Its IUPAC name is (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole
PubChem CID134963328
Molecular FormulaC38H64O8
Molecular Weight648.92 g/mol
Exact Mass648.46
IUPAC Name(3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole
SMILESC=C[C@@H]1[C@H]2[C@@H](C)[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OCOC)[C@@]2(C)C=C(C)[C@H]1/C(C)=C/C[C@@H](C[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)OCOC
InChIInChI=1S/C38H64O8/c1-15-28-30(23(4)16-17-27(41-20-39-13)18-29-25(6)32(22(2)3)44-36(8,9)43-29)24(5)19-38(12)31(28)26(7)33-34(35(38)42-21-40-14)46-37(10,11)45-33/h15-16,19,22,25-35H,1,17-18,20-21H2,2-14H3/b23-16+/t25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,38-/m0/s1
InChIKeyDRTVTOIXYOWHJJ-KODOKYHPSA-N
XLogP7.67
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.92
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole?
The IUPAC name of (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole (CID 134963328) is (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole?
The canonical SMILES for (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole is C=C[C@@H]1[C@H]2[C@@H](C)[C@@H]3OC(C)(C)O[C@@H]3[C@@H](OCOC)[C@@]2(C)C=C(C)[C@H]1/C(C)=C/C[C@@H](C[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)OCOC.
What is the InChIKey of (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole?
The InChIKey is DRTVTOIXYOWHJJ-KODOKYHPSA-N. The full InChI is InChI=1S/C38H64O8/c1-15-28-30(23(4)16-17-27(41-20-39-13)18-29-25(6)32(22(2)3)44-36(8,9)43-29)24(5)19-38(12)31(28)26(7)33-34(35(38)42-21-40-14)46-37(10,11)45-33/h15-16,19,22,25-35H,1,17-18,20-21H2,2-14H3/b23-16+/t25-,26+,27-,28-,29+,30+,31+,32-,33-,34-,35+,38-/m0/s1.
What are the key properties of (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole?
(3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole has a molecular weight of 648.92 g/mol, XLogP of 7.67, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,4aR,7R,8R,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-7-[(E,5S)-5-(methoxymethoxy)-6-[(4R,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]hex-2-en-2-yl]-2,2,4a,6,9-pentamethyl-4,7,8,8a,9,9a-hexahydro-3aH-naphtho[2,3-d][1,3]dioxole is sourced from PubChem (CID 134963328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).