(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene

C18H14 — CID 98514313

IUPAC(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene
SMILESc1ccc2c(c1)C1[C@@H]3[C@@H]1[C@@H]1c4ccccc4[C@@H]3C21
InChIInChI=1S/C18H14/c1-4-8-12-9(5-1)13-14-10-6-2-3-7-11(10)15(13)18-16(12)17(14)18/h1-8,13-18H/t13?,14-,15-,16?,17-,18-/m1/s1
InChIKeyMKSHBBWNSZNYCZ-WAGLDWSNSA-N
MW230.31 g/mol
LogP4.01
Rot. Bonds

About (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene

(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene (PubChem CID 98514313) has the molecular formula C18H14 and a molecular weight of 230.31 g/mol. Its IUPAC name is (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene.

Molecular Properties

Compound Name(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene
PubChem CID98514313
Molecular FormulaC18H14
Molecular Weight230.31 g/mol
Exact Mass230.11
IUPAC Name(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene
SMILESc1ccc2c(c1)C1[C@@H]3[C@@H]1[C@@H]1c4ccccc4[C@@H]3C21
InChIInChI=1S/C18H14/c1-4-8-12-9(5-1)13-14-10-6-2-3-7-11(10)15(13)18-16(12)17(14)18/h1-8,13-18H/t13?,14-,15-,16?,17-,18-/m1/s1
InChIKeyMKSHBBWNSZNYCZ-WAGLDWSNSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene?
The IUPAC name of (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene (CID 98514313) is (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene.
What is the SMILES notation for (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene?
The canonical SMILES for (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene is c1ccc2c(c1)C1[C@@H]3[C@@H]1[C@@H]1c4ccccc4[C@@H]3C21.
What is the InChIKey of (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene?
The InChIKey is MKSHBBWNSZNYCZ-WAGLDWSNSA-N. The full InChI is InChI=1S/C18H14/c1-4-8-12-9(5-1)13-14-10-6-2-3-7-11(10)15(13)18-16(12)17(14)18/h1-8,13-18H/t13?,14-,15-,16?,17-,18-/m1/s1.
What are the key properties of (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene?
(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene has a molecular weight of 230.31 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene is sourced from PubChem (CID 98514313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).