3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde

C20H32O4 — CID 163034904

IUPAC3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C1CC(C=O)CC(O)OO1
InChIInChI=1S/C20H32O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h12,14-18,22H,1,5-11H2,2-4H3
InChIKeyVUWOGLPICKGRDI-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.03
Rot. Bonds2

About 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde

3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde (PubChem CID 163034904) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde.

Molecular Properties

Compound Name3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde
PubChem CID163034904
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde
SMILESC=C1CCC2C(C)(C)CCCC2(C)C1C1CC(C=O)CC(O)OO1
InChIInChI=1S/C20H32O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h12,14-18,22H,1,5-11H2,2-4H3
InChIKeyVUWOGLPICKGRDI-UHFFFAOYSA-N
XLogP4.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,7S)-7-[(1S,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
CID 162849963
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
(E)-3-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enal
CID 162934591
(3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one
CID 52947373
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
(3E)-3-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91980716
2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-methoxyoxolane-3-carbaldehyde
CID 73001740
(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
(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enal
CID 14165625
[(2R,3R)-3-[2-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-3-methyloxiran-2-yl]methanol
CID 162987726
(4bS,10aR)-4b,8,8,10a-tetramethyl-1-methylidene-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 135049419

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde?
The IUPAC name of 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde (CID 163034904) is 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde.
What is the SMILES notation for 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde?
The canonical SMILES for 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde is C=C1CCC2C(C)(C)CCCC2(C)C1C1CC(C=O)CC(O)OO1.
What is the InChIKey of 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde?
The InChIKey is VUWOGLPICKGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h12,14-18,22H,1,5-11H2,2-4H3.
What are the key properties of 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde?
3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde has a molecular weight of 336.47 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-7-hydroxydioxepane-5-carbaldehyde is sourced from PubChem (CID 163034904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).