(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

C19H27NO3 — CID 98135631

IUPAC(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2CN2CCCC2)[C@@H]2[C@H]1C[C@@H]1O[C@@]21C
InChIInChI=1S/C19H27NO3/c1-11-5-6-12-14(10-20-7-3-4-8-20)18(21)22-17(12)16-13(11)9-15-19(16,2)23-15/h12-17H,1,3-10H2,2H3/t12-,13-,14+,15-,16-,17-,19+/m0/s1
InChIKeyUDAYTDZCASOPOV-QLDKNCGGSA-N
MW317.43 g/mol
LogP2.38
Rot. Bonds2

About (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (PubChem CID 98135631) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID98135631
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2CN2CCCC2)[C@@H]2[C@H]1C[C@@H]1O[C@@]21C
InChIInChI=1S/C19H27NO3/c1-11-5-6-12-14(10-20-7-3-4-8-20)18(21)22-17(12)16-13(11)9-15-19(16,2)23-15/h12-17H,1,3-10H2,2H3/t12-,13-,14+,15-,16-,17-,19+/m0/s1
InChIKeyUDAYTDZCASOPOV-QLDKNCGGSA-N
XLogP2.38
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (CID 98135631) is (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2CN2CCCC2)[C@@H]2[C@H]1C[C@@H]1O[C@@]21C.
What is the InChIKey of (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The InChIKey is UDAYTDZCASOPOV-QLDKNCGGSA-N. The full InChI is InChI=1S/C19H27NO3/c1-11-5-6-12-14(10-20-7-3-4-8-20)18(21)22-17(12)16-13(11)9-15-19(16,2)23-15/h12-17H,1,3-10H2,2H3/t12-,13-,14+,15-,16-,17-,19+/m0/s1.
What are the key properties of (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
(1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one has a molecular weight of 317.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S,10R,12S,14S)-14-methyl-9-methylidene-5-(pyrrolidin-1-ylmethyl)-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 98135631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).