(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde

C17H26O4 — CID 10040108

IUPAC(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde
SMILESCC1=C(C=O)[C@]2(C)[C@@H]([C@@H]3OC(C)(C)O[C@H]13)[C@H](C)CC[C@@H]2O
InChIInChI=1S/C17H26O4/c1-9-6-7-12(19)17(5)11(8-18)10(2)14-15(13(9)17)21-16(3,4)20-14/h8-9,12-15,19H,6-7H2,1-5H3/t9-,12+,13-,14-,15+,17+/m1/s1
InChIKeyDREHSQCNAVPKLC-XDQASFHESA-N
MW294.39 g/mol
LogP2.45
Rot. Bonds1

About (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde

(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde (PubChem CID 10040108) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde
PubChem CID10040108
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde
SMILESCC1=C(C=O)[C@]2(C)[C@@H]([C@@H]3OC(C)(C)O[C@H]13)[C@H](C)CC[C@@H]2O
InChIInChI=1S/C17H26O4/c1-9-6-7-12(19)17(5)11(8-18)10(2)14-15(13(9)17)21-16(3,4)20-14/h8-9,12-15,19H,6-7H2,1-5H3/t9-,12+,13-,14-,15+,17+/m1/s1
InChIKeyDREHSQCNAVPKLC-XDQASFHESA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde with MolForge

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Related Compounds

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CID 10425275
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(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde
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2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,7-diol
CID 14487703
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(3R,7S,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
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1,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbaldehyde
CID 89241989
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
3,5,5-trimethyloxolane-2-carbaldehyde
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(4R,5R)-2,2-dimethyl-4,5-bis(2,4,6-trimethylphenyl)-1,3-dioxolane
CID 10569042
ethyl 2-[(3aR,4R,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 14258042

Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde?
The IUPAC name of (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde (CID 10040108) is (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde.
What is the SMILES notation for (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde?
The canonical SMILES for (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde is CC1=C(C=O)[C@]2(C)[C@@H]([C@@H]3OC(C)(C)O[C@H]13)[C@H](C)CC[C@@H]2O.
What is the InChIKey of (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde?
The InChIKey is DREHSQCNAVPKLC-XDQASFHESA-N. The full InChI is InChI=1S/C17H26O4/c1-9-6-7-12(19)17(5)11(8-18)10(2)14-15(13(9)17)21-16(3,4)20-14/h8-9,12-15,19H,6-7H2,1-5H3/t9-,12+,13-,14-,15+,17+/m1/s1.
What are the key properties of (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde?
(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde has a molecular weight of 294.39 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde is sourced from PubChem (CID 10040108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).