(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione

C21H28O4 — CID 121445007

IUPAC(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(CO[C@H]1CO)C2CC3=O
InChIInChI=1S/C21H28O4/c1-12-13-4-7-21(18(12)24)15(8-13)20-6-3-5-19(2,11-25-17(20)10-22)14(20)9-16(21)23/h13-15,17,22H,1,3-11H2,2H3/t13-,14?,15?,17-,19-,20-,21?/m0/s1
InChIKeyPDKONCVGMSFUOG-VEPYCSGJSA-N
MW344.45 g/mol
LogP2.68
Rot. Bonds1

About (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione

(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione (PubChem CID 121445007) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione.

Molecular Properties

Compound Name(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione
PubChem CID121445007
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(CO[C@H]1CO)C2CC3=O
InChIInChI=1S/C21H28O4/c1-12-13-4-7-21(18(12)24)15(8-13)20-6-3-5-19(2,11-25-17(20)10-22)14(20)9-16(21)23/h13-15,17,22H,1,3-11H2,2H3/t13-,14?,15?,17-,19-,20-,21?/m0/s1
InChIKeyPDKONCVGMSFUOG-VEPYCSGJSA-N
XLogP2.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione?
The IUPAC name of (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione (CID 121445007) is (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione.
What is the SMILES notation for (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione?
The canonical SMILES for (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione is C=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(CO[C@H]1CO)C2CC3=O.
What is the InChIKey of (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione?
The InChIKey is PDKONCVGMSFUOG-VEPYCSGJSA-N. The full InChI is InChI=1S/C21H28O4/c1-12-13-4-7-21(18(12)24)15(8-13)20-6-3-5-19(2,11-25-17(20)10-22)14(20)9-16(21)23/h13-15,17,22H,1,3-11H2,2H3/t13-,14?,15?,17-,19-,20-,21?/m0/s1.
What are the key properties of (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione?
(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione has a molecular weight of 344.45 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione is sourced from PubChem (CID 121445007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).