2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal

C15H24O3 — CID 10800818

IUPAC2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H24O3/c1-10(9-16)11-5-8-14(2)6-4-7-15(3,18)13(14)12(11)17/h9,11-13,17-18H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyGWCKXPUHGRPCFG-VQJWOFKYSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds2

About 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal

2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal (PubChem CID 10800818) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal
PubChem CID10800818
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O
InChIInChI=1S/C15H24O3/c1-10(9-16)11-5-8-14(2)6-4-7-15(3,18)13(14)12(11)17/h9,11-13,17-18H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyGWCKXPUHGRPCFG-VQJWOFKYSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal with MolForge

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Related Compounds

2-Naphthaleneacetic acid, decahydro-1-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (1S-(1alpha,2beta,4abeta,8aalpha))-
CID 38357975
Ilicic Aldehyde
CID 46227015
N-N-BIS(beta-CHLOROETHYL)-p-TOLUENESULFONAMIDE
CID 14165820
7-Hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 73828339
7-Hydroxycostal
CID 14165821
Rishitinone
CID 21717951
2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
CID 162671026
(4aS,5S,6S,8aR)-5-hydroxy-8a-methyl-4-methylidene-6-propan-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 163050363
2-[(2R,4aS,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 13995524
2-(1,8-Dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 14137519
(2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 58587153
2-[(2R,4aR,8R)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal
CID 44397514

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal?
The IUPAC name of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal (CID 10800818) is 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal.
What is the SMILES notation for 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal?
The canonical SMILES for 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal is C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O.
What is the InChIKey of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal?
The InChIKey is GWCKXPUHGRPCFG-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(9-16)11-5-8-14(2)6-4-7-15(3,18)13(14)12(11)17/h9,11-13,17-18H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal?
2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal has a molecular weight of 252.35 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aR,8R,8aS)-1,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enal is sourced from PubChem (CID 10800818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).