(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C20H30O3 — CID 101109037

IUPAC(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC(C)/C(C=O)=C/C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O
InChIInChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6+/t16-,18-,19+,20+/m0/s1
InChIKeyDMFGOABZYZPFTC-DJYYAVDMSA-N
MW318.46 g/mol
LogP4.15
Rot. Bonds5

About (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 101109037) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID101109037
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCC(C)/C(C=O)=C/C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O
InChIInChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6+/t16-,18-,19+,20+/m0/s1
InChIKeyDMFGOABZYZPFTC-DJYYAVDMSA-N
XLogP4.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5R,8aR)-5-[(E)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10591663
(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 163084348
(1R,4aS,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162987813
(4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 14433373
(3R)-5-[(1R,4aS,5R,8aS)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 162968448
(1S,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbaldehyde
CID 54358558
[(3R)-5-[(1S,4aS,5S,8aR)-5-formyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentyl] acetate
CID 162903861
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
(1S,4aR,4bR,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carbaldehyde
CID 162975114
13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 72829558
(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162972565
(E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-(oxiran-2-yl)but-2-enal
CID 10590506

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 101109037) is (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is CC(C)/C(C=O)=C/C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O.
What is the InChIKey of (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is DMFGOABZYZPFTC-DJYYAVDMSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6+/t16-,18-,19+,20+/m0/s1.
What are the key properties of (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5R,8aR)-5-[(Z)-3-formyl-4-methylpent-2-enyl]-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 101109037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).