(1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol

C20H32O3 — CID 163108115

IUPAC(1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol
SMILESCC(C)=CCC[C@@H](C)[C@H]1[C@H]2/C(=C\C/C=C(\C)C[C@H]1O)CO[C@@H]2O
InChIInChI=1S/C20H32O3/c1-13(2)7-5-9-15(4)18-17(21)11-14(3)8-6-10-16-12-23-20(22)19(16)18/h7-8,10,15,17-22H,5-6,9,11-12H2,1-4H3/b14-8+,16-10-/t15-,17-,18-,19-,20+/m1/s1
InChIKeyDBSXNUYNJKKRLU-DIGJEOIMSA-N
MW320.47 g/mol
LogP3.98
Rot. Bonds4

About (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol

(1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol (PubChem CID 163108115) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol.

Molecular Properties

Compound Name(1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol
PubChem CID163108115
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol
SMILESCC(C)=CCC[C@@H](C)[C@H]1[C@H]2/C(=C\C/C=C(\C)C[C@H]1O)CO[C@@H]2O
InChIInChI=1S/C20H32O3/c1-13(2)7-5-9-15(4)18-17(21)11-14(3)8-6-10-16-12-23-20(22)19(16)18/h7-8,10,15,17-22H,5-6,9,11-12H2,1-4H3/b14-8+,16-10-/t15-,17-,18-,19-,20+/m1/s1
InChIKeyDBSXNUYNJKKRLU-DIGJEOIMSA-N
XLogP3.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol?
The IUPAC name of (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol (CID 163108115) is (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol.
What is the SMILES notation for (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol?
The canonical SMILES for (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol is CC(C)=CCC[C@@H](C)[C@H]1[C@H]2/C(=C\C/C=C(\C)C[C@H]1O)CO[C@@H]2O.
What is the InChIKey of (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol?
The InChIKey is DBSXNUYNJKKRLU-DIGJEOIMSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)7-5-9-15(4)18-17(21)11-14(3)8-6-10-16-12-23-20(22)19(16)18/h7-8,10,15,17-22H,5-6,9,11-12H2,1-4H3/b14-8+,16-10-/t15-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol?
(1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol has a molecular weight of 320.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aE,6E,9R,10S,10aS)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-1,9-diol is sourced from PubChem (CID 163108115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).