(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one

C20H30O4 — CID 162846821

IUPAC(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
SMILESC=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CC(=O)CC(CO)(CO)[C@@H]1[C@@H](O)C3
InChIInChI=1S/C20H30O4/c1-12-5-19-6-13(12)3-4-16(19)18(2)7-14(23)8-20(10-21,11-22)17(18)15(24)9-19/h13,15-17,21-22,24H,1,3-11H2,2H3/t13-,15-,16+,17+,18+,19-/m0/s1
InChIKeyPEFAJEOIPQAJGS-FLYCALMHSA-N
MW334.46 g/mol
LogP2.07
Rot. Bonds2

About (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one

(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one (PubChem CID 162846821) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one.

Molecular Properties

Compound Name(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
PubChem CID162846821
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
SMILESC=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CC(=O)CC(CO)(CO)[C@@H]1[C@@H](O)C3
InChIInChI=1S/C20H30O4/c1-12-5-19-6-13(12)3-4-16(19)18(2)7-14(23)8-20(10-21,11-22)17(18)15(24)9-19/h13,15-17,21-22,24H,1,3-11H2,2H3/t13-,15-,16+,17+,18+,19-/m0/s1
InChIKeyPEFAJEOIPQAJGS-FLYCALMHSA-N
XLogP2.07
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
The IUPAC name of (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one (CID 162846821) is (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one.
What is the SMILES notation for (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
The canonical SMILES for (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one is C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CC(=O)CC(CO)(CO)[C@@H]1[C@@H](O)C3.
What is the InChIKey of (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
The InChIKey is PEFAJEOIPQAJGS-FLYCALMHSA-N. The full InChI is InChI=1S/C20H30O4/c1-12-5-19-6-13(12)3-4-16(19)18(2)7-14(23)8-20(10-21,11-22)17(18)15(24)9-19/h13,15-17,21-22,24H,1,3-11H2,2H3/t13-,15-,16+,17+,18+,19-/m0/s1.
What are the key properties of (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one?
(1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one has a molecular weight of 334.46 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,9R,10S,13S)-3-hydroxy-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one is sourced from PubChem (CID 162846821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).