[1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol

C27H45NO3 — CID 145316661

IUPAC[1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol
SMILESC=C1CCC2[C@]3(C)CO[C@@H](C4CCCC4)OC3CC[C@@]2(C)[C@@H]1CCN1CCC(CO)C1
InChIInChI=1S/C27H45NO3/c1-19-8-9-23-26(2,22(19)12-15-28-14-11-20(16-28)17-29)13-10-24-27(23,3)18-30-25(31-24)21-6-4-5-7-21/h20-25,29H,1,4-18H2,2-3H3/t20?,22-,23?,24?,25-,26+,27+/m1/s1
InChIKeyYIAYPBIJFRILBR-WVMQRBLISA-N
MW431.66 g/mol
LogP5.01
Rot. Bonds5

About [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol

[1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol (PubChem CID 145316661) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol
PubChem CID145316661
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name[1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol
SMILESC=C1CCC2[C@]3(C)CO[C@@H](C4CCCC4)OC3CC[C@@]2(C)[C@@H]1CCN1CCC(CO)C1
InChIInChI=1S/C27H45NO3/c1-19-8-9-23-26(2,22(19)12-15-28-14-11-20(16-28)17-29)13-10-24-27(23,3)18-30-25(31-24)21-6-4-5-7-21/h20-25,29H,1,4-18H2,2-3H3/t20?,22-,23?,24?,25-,26+,27+/m1/s1
InChIKeyYIAYPBIJFRILBR-WVMQRBLISA-N
XLogP5.01
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol (CID 145316661) is [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol is C=C1CCC2[C@]3(C)CO[C@@H](C4CCCC4)OC3CC[C@@]2(C)[C@@H]1CCN1CCC(CO)C1.
What is the InChIKey of [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol?
The InChIKey is YIAYPBIJFRILBR-WVMQRBLISA-N. The full InChI is InChI=1S/C27H45NO3/c1-19-8-9-23-26(2,22(19)12-15-28-14-11-20(16-28)17-29)13-10-24-27(23,3)18-30-25(31-24)21-6-4-5-7-21/h20-25,29H,1,4-18H2,2-3H3/t20?,22-,23?,24?,25-,26+,27+/m1/s1.
What are the key properties of [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol?
[1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol has a molecular weight of 431.66 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3R,6aS,7R,10bR)-3-cyclopentyl-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 145316661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).