(2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol

C18H28O4 — CID 56836757

IUPAC(2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol
SMILESC[C@]12CC[C@H](O)CC1=CC(O)C1C2OC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)8-13(20)15-12-3-4-14(21)18(12,2)9-22-16(15)17/h8,11-16,19-21H,3-7,9H2,1-2H3/t11-,12?,13?,14-,15?,16?,17-,18-/m0/s1
InChIKeyUCEVLNUBWMGPNO-RLHYSTMSSA-N
MW308.42 g/mol
LogP1.63
Rot. Bonds

About (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol

(2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol (PubChem CID 56836757) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol.

Molecular Properties

Compound Name(2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol
PubChem CID56836757
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol
SMILESC[C@]12CC[C@H](O)CC1=CC(O)C1C2OC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)8-13(20)15-12-3-4-14(21)18(12,2)9-22-16(15)17/h8,11-16,19-21H,3-7,9H2,1-2H3/t11-,12?,13?,14-,15?,16?,17-,18-/m0/s1
InChIKeyUCEVLNUBWMGPNO-RLHYSTMSSA-N
XLogP1.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol?
The IUPAC name of (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol (CID 56836757) is (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol.
What is the SMILES notation for (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol?
The canonical SMILES for (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol is C[C@]12CC[C@H](O)CC1=CC(O)C1C2OC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol?
The InChIKey is UCEVLNUBWMGPNO-RLHYSTMSSA-N. The full InChI is InChI=1S/C18H28O4/c1-17-6-5-11(19)7-10(17)8-13(20)15-12-3-4-14(21)18(12,2)9-22-16(15)17/h8,11-16,19-21H,3-7,9H2,1-2H3/t11-,12?,13?,14-,15?,16?,17-,18-/m0/s1.
What are the key properties of (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol?
(2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol has a molecular weight of 308.42 g/mol, XLogP of 1.63, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S,14S,15R)-2,15-dimethyl-17-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,14-triol is sourced from PubChem (CID 56836757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).