(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

C20H28O4 — CID 162846741

IUPAC(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILESC[C@H]1[C@@H]2C[C@]3(C)CCC([C@H](C)CO)=C3C/C=C(/C=O)[C@@H]2C(=O)[C@H]1O
InChIInChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11-,12+,15+,17+,18+,20+/m1/s1
InChIKeyNDSSXIGJWWQDCU-UCEBQYGXSA-N
MW332.44 g/mol
LogP2.44
Rot. Bonds3

About (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde (PubChem CID 162846741) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
PubChem CID162846741
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILESC[C@H]1[C@@H]2C[C@]3(C)CCC([C@H](C)CO)=C3C/C=C(/C=O)[C@@H]2C(=O)[C@H]1O
InChIInChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11-,12+,15+,17+,18+,20+/m1/s1
InChIKeyNDSSXIGJWWQDCU-UCEBQYGXSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxypropan-2-yl)-3a,5a-dimethyl-6-oxo-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 14525335
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 163104079
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
(3aR,4S,5S,8R,8aR)-4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
CID 14412874
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 101201587
(1S,3S,5S,13R,15S,16R)-5,13-dihydroxy-3,15-dimethyl-6-propan-2-yl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-6,9-dien-11-one
CID 162843586
(1R,5S,10S,14R,16R,17S,18R,21S)-17,18-dihydroxy-5-methyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-13-carbaldehyde
CID 166831666
(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162908835
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
4,12-dihydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 76521997
(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
CID 166445979
(8S,9S,10R,13S,14S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70476265

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The IUPAC name of (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde (CID 162846741) is (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde.
What is the SMILES notation for (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The canonical SMILES for (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde is C[C@H]1[C@@H]2C[C@]3(C)CCC([C@H](C)CO)=C3C/C=C(/C=O)[C@@H]2C(=O)[C@H]1O.
What is the InChIKey of (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The InChIKey is NDSSXIGJWWQDCU-UCEBQYGXSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11-,12+,15+,17+,18+,20+/m1/s1.
What are the key properties of (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
(1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S,7R,8E)-5-hydroxy-12-[(2S)-1-hydroxypropan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde is sourced from PubChem (CID 162846741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).