(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

C20H28O4 — CID 86302369

IUPAC(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C=O)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIInChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1
InChIKeyRNQLPXGROISTQX-DTMCMCHMSA-N
MW332.44 g/mol
LogP2.28
Rot. Bonds1

About (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde (PubChem CID 86302369) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde.

Molecular Properties

Compound Name(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
PubChem CID86302369
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
SMILESC=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C=O)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O
InChIInChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1
InChIKeyRNQLPXGROISTQX-DTMCMCHMSA-N
XLogP2.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The IUPAC name of (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde (CID 86302369) is (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde.
What is the SMILES notation for (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The canonical SMILES for (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde is C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C=O)[C@@H]2C[C@H](O)[C@@H]1[C@H]3O.
What is the InChIKey of (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
The InChIKey is RNQLPXGROISTQX-DTMCMCHMSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde?
(1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9R,10S,12S,13R,16R)-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde is sourced from PubChem (CID 86302369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).