(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

C20H30O5 — CID 101138865

IUPAC(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCC1=C2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H](O3)[C@H](C)CC/C=C(\C)C[C@H]2OC1=O
InChIInChI=1S/C20H30O5/c1-11-6-5-7-12(2)14-8-9-20(4,25-14)18(22)17(21)16-13(3)19(23)24-15(16)10-11/h6,12,14-15,17-18,21-22H,5,7-10H2,1-4H3/b11-6+/t12-,14+,15-,17-,18+,20-/m1/s1
InChIKeyUBMHMIZHPPOKIP-WEODBMSGSA-N
MW350.46 g/mol
LogP2.65
Rot. Bonds

About (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one

(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (PubChem CID 101138865) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.

Molecular Properties

Compound Name(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
PubChem CID101138865
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one
SMILESCC1=C2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H](O3)[C@H](C)CC/C=C(\C)C[C@H]2OC1=O
InChIInChI=1S/C20H30O5/c1-11-6-5-7-12(2)14-8-9-20(4,25-14)18(22)17(21)16-13(3)19(23)24-15(16)10-11/h6,12,14-15,17-18,21-22H,5,7-10H2,1-4H3/b11-6+/t12-,14+,15-,17-,18+,20-/m1/s1
InChIKeyUBMHMIZHPPOKIP-WEODBMSGSA-N
XLogP2.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one with MolForge

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Related Compounds

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Pumilin
CID 6436294
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CID 163099939
2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno(5,6)cyclodeca(1,2-b)furan-3-yl ester, (2E)-
CID 70697714
[(1S,2Z,4R,8R,9S,11S,12S)-12-hydroxy-11-(hydroxymethyl)-2-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 137650448
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CID 10864370
(1R,3S,7R,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369863
Deoxypumilin
CID 38357118
20-Methoxy-Fijianolide A
CID 56649407
Fijianolide A
CID 25112296
[(1R,2R,4S,6R,8S,9Z,11S)-8-Hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 12310409
Rotundin
CID 73354911

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The IUPAC name of (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one (CID 101138865) is (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one.
What is the SMILES notation for (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The canonical SMILES for (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is CC1=C2[C@@H](O)[C@H](O)[C@@]3(C)CC[C@H](O3)[C@H](C)CC/C=C(\C)C[C@H]2OC1=O.
What is the InChIKey of (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
The InChIKey is UBMHMIZHPPOKIP-WEODBMSGSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-6-5-7-12(2)14-8-9-20(4,25-14)18(22)17(21)16-13(3)19(23)24-15(16)10-11/h6,12,14-15,17-18,21-22H,5,7-10H2,1-4H3/b11-6+/t12-,14+,15-,17-,18+,20-/m1/s1.
What are the key properties of (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one?
(1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one has a molecular weight of 350.46 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,8R,10E,14R,15S)-2,3-dihydroxy-1,5,10,14-tetramethyl-7,18-dioxatricyclo[13.2.1.04,8]octadeca-4,10-dien-6-one is sourced from PubChem (CID 101138865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).