(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione

C20H26O5 — CID 44575567

IUPAC(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione
SMILESC=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C20H26O5/c1-9-10-4-5-11-19-12(18(2,3)7-6-13(19)21)8-14(25-17(19)24)20(11,15(9)22)16(10)23/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1
InChIKeyWERAVKCWKIBKGM-DZDBYSCMSA-N
MW346.42 g/mol
LogP1.61
Rot. Bonds

About (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione

(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione (PubChem CID 44575567) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione.

Molecular Properties

Compound Name(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione
PubChem CID44575567
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione
SMILESC=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C20H26O5/c1-9-10-4-5-11-19-12(18(2,3)7-6-13(19)21)8-14(25-17(19)24)20(11,15(9)22)16(10)23/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1
InChIKeyWERAVKCWKIBKGM-DZDBYSCMSA-N
XLogP1.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione?
The IUPAC name of (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione (CID 44575567) is (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione.
What is the SMILES notation for (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione?
The canonical SMILES for (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione is C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione?
The InChIKey is WERAVKCWKIBKGM-DZDBYSCMSA-N. The full InChI is InChI=1S/C20H26O5/c1-9-10-4-5-11-19-12(18(2,3)7-6-13(19)21)8-14(25-17(19)24)20(11,15(9)22)16(10)23/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14+,16+,19+,20-/m0/s1.
What are the key properties of (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione?
(1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione has a molecular weight of 346.42 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8S,9R,11R,15S,18R)-15,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,16-dione is sourced from PubChem (CID 44575567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).