(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde

C19H26O4 — CID 139091627

IUPAC(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde
SMILESCC1(C)C2=CC[C@@H]3CCCC(=O)[C@]3(C=O)[C@H]2CCC12OCCO2
InChIInChI=1S/C19H26O4/c1-17(2)14-7-6-13-4-3-5-16(21)18(13,12-20)15(14)8-9-19(17)22-10-11-23-19/h7,12-13,15H,3-6,8-11H2,1-2H3/t13-,15-,18-/m0/s1
InChIKeyRBNMJNIVJZNSQL-YEWWUXTCSA-N
MW318.41 g/mol
LogP3.05
Rot. Bonds1

About (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde

(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde (PubChem CID 139091627) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde.

Molecular Properties

Compound Name(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde
PubChem CID139091627
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde
SMILESCC1(C)C2=CC[C@@H]3CCCC(=O)[C@]3(C=O)[C@H]2CCC12OCCO2
InChIInChI=1S/C19H26O4/c1-17(2)14-7-6-13-4-3-5-16(21)18(13,12-20)15(14)8-9-19(17)22-10-11-23-19/h7,12-13,15H,3-6,8-11H2,1-2H3/t13-,15-,18-/m0/s1
InChIKeyRBNMJNIVJZNSQL-YEWWUXTCSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
The IUPAC name of (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde (CID 139091627) is (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde.
What is the SMILES notation for (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
The canonical SMILES for (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde is CC1(C)C2=CC[C@@H]3CCCC(=O)[C@]3(C=O)[C@H]2CCC12OCCO2.
What is the InChIKey of (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
The InChIKey is RBNMJNIVJZNSQL-YEWWUXTCSA-N. The full InChI is InChI=1S/C19H26O4/c1-17(2)14-7-6-13-4-3-5-16(21)18(13,12-20)15(14)8-9-19(17)22-10-11-23-19/h7,12-13,15H,3-6,8-11H2,1-2H3/t13-,15-,18-/m0/s1.
What are the key properties of (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde?
(4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde has a molecular weight of 318.41 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,10aS)-8,8-dimethyl-4-oxospiro[1,2,3,4b,5,6,10,10a-octahydrophenanthrene-7,2'-1,3-dioxolane]-4a-carbaldehyde is sourced from PubChem (CID 139091627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).