(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid

C18H32O5 — CID 10268349

IUPAC(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C18H32O5/c1-11(2)8-7-9-12(3)16(22)13(4)17(23)18(5,6)14(19)10-15(20)21/h12-14,16,19,22H,1,7-10H2,2-6H3,(H,20,21)/t12-,13+,14-,16-/m0/s1
InChIKeyDHKKRIJLMXHNIR-FQLMCAECSA-N
MW328.45 g/mol
LogP2.80
Rot. Bonds11

About (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid

(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid (PubChem CID 10268349) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid.

Molecular Properties

Compound Name(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
PubChem CID10268349
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
SMILESC=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C18H32O5/c1-11(2)8-7-9-12(3)16(22)13(4)17(23)18(5,6)14(19)10-15(20)21/h12-14,16,19,22H,1,7-10H2,2-6H3,(H,20,21)/t12-,13+,14-,16-/m0/s1
InChIKeyDHKKRIJLMXHNIR-FQLMCAECSA-N
XLogP2.80
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid with MolForge

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Related Compounds

(3S,9E,12E)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxo-12-(trifluoromethyl)tetradeca-9,12-dienoic acid
CID 143101005
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10280560
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8,12-pentamethyltridec-12-en-5-one
CID 18393298
(3S,6R,7S,8S)-1,3,7-trihydroxy-4,4,6,8-tetramethyltridec-12-en-5-one
CID 53864759
tert-butyl (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 71479496
tert-butyl (3R,6R,7R,8R)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate;tert-butyl (3S,6S,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 139040615
(13Z)-12-fluoro-4-hydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 142099518
(4S,7R,8S,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10784331
(3S,6R,7S,8S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoic acid
CID 10916966
(3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid
CID 11060734
(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione
CID 12047129
(3S,6R,7S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxononanoic acid
CID 12171801

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
The IUPAC name of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid (CID 10268349) is (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid.
What is the SMILES notation for (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
The canonical SMILES for (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid is C=C(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
The InChIKey is DHKKRIJLMXHNIR-FQLMCAECSA-N. The full InChI is InChI=1S/C18H32O5/c1-11(2)8-7-9-12(3)16(22)13(4)17(23)18(5,6)14(19)10-15(20)21/h12-14,16,19,22H,1,7-10H2,2-6H3,(H,20,21)/t12-,13+,14-,16-/m0/s1.
What are the key properties of (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid?
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid has a molecular weight of 328.45 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5-oxotridec-12-enoic acid is sourced from PubChem (CID 10268349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).