(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde

C21H34O3 — CID 11544545

IUPAC(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC)C[C@H]1C=O
InChIInChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3/t15-,16+,17-,18+,19+,21-/m0/s1
InChIKeyNVAZXGMNDVSPQO-PRRWTPNDSA-N
MW334.50 g/mol
LogP4.75
Rot. Bonds4

About (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde

(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde (PubChem CID 11544545) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde
PubChem CID11544545
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC)C[C@H]1C=O
InChIInChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3/t15-,16+,17-,18+,19+,21-/m0/s1
InChIKeyNVAZXGMNDVSPQO-PRRWTPNDSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde?
The IUPAC name of (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde (CID 11544545) is (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde.
What is the SMILES notation for (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde?
The canonical SMILES for (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde is C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC)C[C@H]1C=O.
What is the InChIKey of (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde?
The InChIKey is NVAZXGMNDVSPQO-PRRWTPNDSA-N. The full InChI is InChI=1S/C21H34O3/c1-14-7-8-18-20(2,3)9-6-10-21(18,4)16(14)12-17-15(13-22)11-19(23-5)24-17/h13,15-19H,1,6-12H2,2-5H3/t15-,16+,17-,18+,19+,21-/m0/s1.
What are the key properties of (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde?
(2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde has a molecular weight of 334.50 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-methoxyoxolane-3-carbaldehyde is sourced from PubChem (CID 11544545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).