(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal

C20H34O2 — CID 162845192

IUPAC(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@H](CO)CC=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,13,16-18,22H,5,7-12,14H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyQOHQEOJDZOXCQG-DEPCRRQNSA-N
MW306.49 g/mol
LogP4.76
Rot. Bonds6

About (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal

(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal (PubChem CID 162845192) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal.

Molecular Properties

Compound Name(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal
PubChem CID162845192
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal
SMILESCC1=CCC[C@@H]2[C@@](C)(CC[C@H](CO)CC=O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,13,16-18,22H,5,7-12,14H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1
InChIKeyQOHQEOJDZOXCQG-DEPCRRQNSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
CID 44143718
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
2-[4a-Formyl-5-(hydroxymethyl)-1,2-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid
CID 57509336
7-Hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 14330184
(1S,2S,4aR,4bS,6aS,9R,10S,12aR)-1,4a,4b,9,10-pentamethyl-1-(3-oxopropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid
CID 44294725
(1S,2S,4aR,4bS,6aS,12aR)-1,4a,4b,9,9-pentamethyl-1-(3-oxopropyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
CID 44295199
Coronarin H
CID 56951448
(4aS,6aS,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
CID 127040995
5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl]-3-methylpentanoic acid
CID 23757200
(1R,4aS,6S,8R,8aS)-8-hydroxy-6,8a-dimethyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde
CID 11536109
(3S)-5-[(1S,2R,4aS,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 44380441
12-Deacetoxy-23-Hydroxyscalaradial
CID 71579675

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal?
The IUPAC name of (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal (CID 162845192) is (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal.
What is the SMILES notation for (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal?
The canonical SMILES for (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal is CC1=CCC[C@@H]2[C@@](C)(CC[C@H](CO)CC=O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal?
The InChIKey is QOHQEOJDZOXCQG-DEPCRRQNSA-N. The full InChI is InChI=1S/C20H34O2/c1-15-6-5-7-18-19(15,3)11-8-16(2)20(18,4)12-9-17(14-22)10-13-21/h6,13,16-18,22H,5,7-12,14H2,1-4H3/t16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal?
(3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal has a molecular weight of 306.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pentanal is sourced from PubChem (CID 162845192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).