(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol

C20H28O5 — CID 16655353

IUPAC(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol
SMILESC=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](O)[C@@H]4C(C)(C)C=C[C@@H]5O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-16,21-24H,1,4-5,8-9H2,2-3H3/t11-,12+,13+,14-,15-,16+,18-,19+,20+/m1/s1
InChIKeyONBROKAPEWKOIL-PDRVHCSOSA-N
MW348.44 g/mol
LogP0.97
Rot. Bonds

About (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol

(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol (PubChem CID 16655353) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol.

Molecular Properties

Compound Name(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol
PubChem CID16655353
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol
SMILESC=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](O)[C@@H]4C(C)(C)C=C[C@@H]5O)[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-16,21-24H,1,4-5,8-9H2,2-3H3/t11-,12+,13+,14-,15-,16+,18-,19+,20+/m1/s1
InChIKeyONBROKAPEWKOIL-PDRVHCSOSA-N
XLogP0.97
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol?
The IUPAC name of (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol (CID 16655353) is (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol.
What is the SMILES notation for (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol?
The canonical SMILES for (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol is C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](O)[C@@H]4C(C)(C)C=C[C@@H]5O)[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol?
The InChIKey is ONBROKAPEWKOIL-PDRVHCSOSA-N. The full InChI is InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-16,21-24H,1,4-5,8-9H2,2-3H3/t11-,12+,13+,14-,15-,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol?
(1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol has a molecular weight of 348.44 g/mol, XLogP of 0.97, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R,8S,9R,10S,11R,15S)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-ene-7,9,10,15-tetrol is sourced from PubChem (CID 16655353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).